3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

C30H52N8O3 — CID 167304723

IUPAC3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
SMILESCCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCOC2CCCCC2O)c1
InChIInChI=1S/C30H52N8O3/c1-2-21-17-31-12-10-23(21)18-34-30(40)22-6-5-7-24(16-22)33-19-28-36-37-29(25-11-13-32-20-35-25)38(28)14-15-41-27-9-4-3-8-26(27)39/h5-7,16,21,23,25-29,31-33,35-37,39H,2-4,8-15,17-20H2,1H3,(H,34,40)
InChIKeyAAIAODUIBXXKSK-UHFFFAOYSA-N
MW572.80 g/mol
LogP0.76
Rot. Bonds12

About 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (PubChem CID 167304723) has the molecular formula C30H52N8O3 and a molecular weight of 572.80 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
PubChem CID167304723
Molecular FormulaC30H52N8O3
Molecular Weight572.80 g/mol
Exact Mass572.42
IUPAC Name3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
SMILESCCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCOC2CCCCC2O)c1
InChIInChI=1S/C30H52N8O3/c1-2-21-17-31-12-10-23(21)18-34-30(40)22-6-5-7-24(16-22)33-19-28-36-37-29(25-11-13-32-20-35-25)38(28)14-15-41-27-9-4-3-8-26(27)39/h5-7,16,21,23,25-29,31-33,35-37,39H,2-4,8-15,17-20H2,1H3,(H,34,40)
InChIKeyAAIAODUIBXXKSK-UHFFFAOYSA-N
XLogP0.76
TPSA133.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 50.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide with MolForge

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Related Compounds

3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304870
N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
CID 167304634
3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 162366227
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188
N-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-3-ylmethyl)-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradecan-5-ylmethylamino)benzamide
CID 166874838
3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide
CID 167304850
3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
CID 162365836
3-(cyclohexanecarbonylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120948547
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120943789
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945188
3-(dimethylamino)-N-[(4-methylpiperidin-3-yl)methyl]benzamide
CID 114955769

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (CID 167304723) is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is CCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCOC2CCCCC2O)c1.
What is the InChIKey of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The InChIKey is AAIAODUIBXXKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N8O3/c1-2-21-17-31-12-10-23(21)18-34-30(40)22-6-5-7-24(16-22)33-19-28-36-37-29(25-11-13-32-20-35-25)38(28)14-15-41-27-9-4-3-8-26(27)39/h5-7,16,21,23,25-29,31-33,35-37,39H,2-4,8-15,17-20H2,1H3,(H,34,40).
What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide has a molecular weight of 572.80 g/mol, XLogP of 0.76, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 167304723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).